(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran

C23H31ClF2O — CID 159123252

IUPAC(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran
SMILESC[C@H]1CCC2(c3ccc(C4C(C(C)(C)C)C4(F)F)c(Cl)c3)COCC2[C@@H]1C
InChIInChI=1S/C23H31ClF2O/c1-13-8-9-22(12-27-11-17(22)14(13)2)15-6-7-16(18(24)10-15)19-20(21(3,4)5)23(19,25)26/h6-7,10,13-14,17,19-20H,8-9,11-12H2,1-5H3/t13-,14+,17?,19?,20?,22?/m0/s1
InChIKeyDHWPNSKUZIGTTP-GPGVLLQKSA-N
MW396.95 g/mol
LogP6.68
Rot. Bonds2

About (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran

(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran (PubChem CID 159123252) has the molecular formula C23H31ClF2O and a molecular weight of 396.95 g/mol. Its IUPAC name is (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran.

Molecular Properties

Compound Name(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran
PubChem CID159123252
Molecular FormulaC23H31ClF2O
Molecular Weight396.95 g/mol
Exact Mass396.20
IUPAC Name(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran
SMILESC[C@H]1CCC2(c3ccc(C4C(C(C)(C)C)C4(F)F)c(Cl)c3)COCC2[C@@H]1C
InChIInChI=1S/C23H31ClF2O/c1-13-8-9-22(12-27-11-17(22)14(13)2)15-6-7-16(18(24)10-15)19-20(21(3,4)5)23(19,25)26/h6-7,10,13-14,17,19-20H,8-9,11-12H2,1-5H3/t13-,14+,17?,19?,20?,22?/m0/s1
InChIKeyDHWPNSKUZIGTTP-GPGVLLQKSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.95
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.1]hexane-1-carboxylate
CID 139530208
methyl 4-[(5R,6S)-8a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-5,6-dimethyl-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]bicyclo[2.1.0]pent-1-ene-2-carboxylate
CID 139548659
1-(3-chloro-4-cyclopropylphenyl)cyclopentan-1-amine
CID 117344068
2-chloro-1-[(3R)-4,4-difluoro-3-methylcyclohexyl]-4-fluorobenzene
CID 177192079
6-(3,4-dichlorophenyl)-2-methyl-3-azabicyclo[4.1.0]heptan-4-one
CID 70947534
2-(3-chloro-4-cyclohexylphenyl)-2-methylpyrrolidine
CID 117445362
7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5,5-difluoro-1,3,3a,4,6,7-hexahydro-2-benzofuran;4-bromo-2-chloro-1-(3,3-dimethylbutyl)benzene;5,5-difluoro-3a,4,6,7-tetrahydro-3H-2,1-benzoxazole;methane
CID 158592507
(3aR,7aR)-3a-(2-fluorophenyl)-7-methyl-1,3,4,6,7,7a-hexahydrofuro[3,4-c]pyran
CID 58406095
5-(3,4-dichlorophenyl)-N-methylbicyclo[3.1.0]hexan-2-amine;hydrochloride
CID 66781316
(3aS,6aR)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;(3aR,6aS)-3a-(3,4-dichlorophenyl)-2-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole
CID 159144710
3-[4-(3-chloro-4-methylphenyl)oxan-4-yl]-1-methylpyrrolidine
CID 118327434
3-(3,4-dichlorophenyl)-3-fluorocyclohexan-1-amine
CID 112567366

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran?
The IUPAC name of (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran (CID 159123252) is (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran.
What is the SMILES notation for (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran?
The canonical SMILES for (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran is C[C@H]1CCC2(c3ccc(C4C(C(C)(C)C)C4(F)F)c(Cl)c3)COCC2[C@@H]1C.
What is the InChIKey of (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran?
The InChIKey is DHWPNSKUZIGTTP-GPGVLLQKSA-N. The full InChI is InChI=1S/C23H31ClF2O/c1-13-8-9-22(12-27-11-17(22)14(13)2)15-6-7-16(18(24)10-15)19-20(21(3,4)5)23(19,25)26/h6-7,10,13-14,17,19-20H,8-9,11-12H2,1-5H3/t13-,14+,17?,19?,20?,22?/m0/s1.
What are the key properties of (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran?
(4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran has a molecular weight of 396.95 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-7a-[4-(3-tert-butyl-2,2-difluorocyclopropyl)-3-chlorophenyl]-4,5-dimethyl-3,3a,4,5,6,7-hexahydro-1H-2-benzofuran is sourced from PubChem (CID 159123252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).