1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea

C14H17F3N2O2 — CID 154760203

IUPAC1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCC(F)(F)CCNC(=O)N[C@H]1CCOc2c(F)cccc21
InChIInChI=1S/C14H17F3N2O2/c1-14(16,17)6-7-18-13(20)19-11-5-8-21-12-9(11)3-2-4-10(12)15/h2-4,11H,5-8H2,1H3,(H2,18,19,20)/t11-/m0/s1
InChIKeyHZGIZPOBNRJECQ-NSHDSACASA-N
MW302.30 g/mol
LogP2.99
Rot. Bonds4

About 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea

1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea (PubChem CID 154760203) has the molecular formula C14H17F3N2O2 and a molecular weight of 302.30 g/mol. Its IUPAC name is 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea.

Molecular Properties

Compound Name1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
PubChem CID154760203
Molecular FormulaC14H17F3N2O2
Molecular Weight302.30 g/mol
Exact Mass302.12
IUPAC Name1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea
SMILESCC(F)(F)CCNC(=O)N[C@H]1CCOc2c(F)cccc21
InChIInChI=1S/C14H17F3N2O2/c1-14(16,17)6-7-18-13(20)19-11-5-8-21-12-9(11)3-2-4-10(12)15/h2-4,11H,5-8H2,1H3,(H2,18,19,20)/t11-/m0/s1
InChIKeyHZGIZPOBNRJECQ-NSHDSACASA-N
XLogP2.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea with MolForge

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Related Compounds

4-[[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]carbamoylamino]butanoic acid
CID 122011176
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
1-(2,2-difluoroethyl)-3-[(4S)-8-methyl-3,4-dihydro-2H-chromen-4-yl]urea
CID 86807127
1-[2-[(1S,2S)-2-hydroxycyclohexyl]ethyl]-3-(8-methoxy-3,4-dihydro-2H-chromen-4-yl)urea
CID 138022701
1-tert-butyl-N-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-5-methylpyrazole-3-carboxamide
CID 124621011
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
4-(aminomethyl)-N-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]oxane-4-carboxamide;hydrochloride
CID 120936384
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(2-fluorophenyl)methyl]urea
CID 110866066
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea?
The IUPAC name of 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea (CID 154760203) is 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea.
What is the SMILES notation for 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea?
The canonical SMILES for 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea is CC(F)(F)CCNC(=O)N[C@H]1CCOc2c(F)cccc21.
What is the InChIKey of 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea?
The InChIKey is HZGIZPOBNRJECQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O2/c1-14(16,17)6-7-18-13(20)19-11-5-8-21-12-9(11)3-2-4-10(12)15/h2-4,11H,5-8H2,1H3,(H2,18,19,20)/t11-/m0/s1.
What are the key properties of 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea?
1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea has a molecular weight of 302.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorobutyl)-3-[(4S)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]urea is sourced from PubChem (CID 154760203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).