(2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

C21H23F3N2O — CID 175256431

IUPAC(2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
SMILESCc1ccc(Oc2ccc(C(C)NC3=CN[C@H](CC(F)F)C3)cc2F)cc1
InChIInChI=1S/C21H23F3N2O/c1-13-3-6-18(7-4-13)27-20-8-5-15(9-19(20)22)14(2)26-17-10-16(25-12-17)11-21(23)24/h3-9,12,14,16,21,25-26H,10-11H2,1-2H3/t14?,16-/m0/s1
InChIKeyVYOXLJFJSURYQA-WMCAAGNKSA-N
MW376.42 g/mol
LogP5.44
Rot. Bonds7

About (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

(2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256431) has the molecular formula C21H23F3N2O and a molecular weight of 376.42 g/mol. Its IUPAC name is (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

Compound Name(2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
PubChem CID175256431
Molecular FormulaC21H23F3N2O
Molecular Weight376.42 g/mol
Exact Mass376.18
IUPAC Name(2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
SMILESCc1ccc(Oc2ccc(C(C)NC3=CN[C@H](CC(F)F)C3)cc2F)cc1
InChIInChI=1S/C21H23F3N2O/c1-13-3-6-18(7-4-13)27-20-8-5-15(9-19(20)22)14(2)26-17-10-16(25-12-17)11-21(23)24/h3-9,12,14,16,21,25-26H,10-11H2,1-2H3/t14?,16-/m0/s1
InChIKeyVYOXLJFJSURYQA-WMCAAGNKSA-N
XLogP5.44
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-N-[1-(3-fluoro-4-phenoxyphenyl)ethyl]-2,3-dihydro-1H-pyrrol-4-amine
CID 175256344
(2S)-N-[1-[4-[(2-tert-butyl-4-pyridinyl)oxy]-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
CID 175256441
1-[3-fluoro-4-(4-methylphenoxy)phenyl]-N-methylethanamine
CID 43285113
N-[1-(4-cyclohexyloxy-3-fluorophenyl)ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
CID 175256338
1-[4-(4-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285448
(2S)-2-ethyl-N-[1-[3-fluoro-4-(1-methylindol-5-yl)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
CID 175256303
N-[1-[4-(2-tert-butyl-4-pyridinyl)-3,5-difluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
CID 175256252
1-[3-fluoro-4-(4-propylphenoxy)phenyl]-N-methylethanamine
CID 63534051
(2S)-N-[1-[4-(1-tert-butyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluorophenyl]ethyl]-2-ethyl-2,3-dihydro-1H-pyrrol-4-amine
CID 175256376
1-[3-fluoro-4-(3-methylphenoxy)phenyl]-N-methylethanamine
CID 43285499
N-[1-[3-fluoro-4-(4-iodophenoxy)phenyl]ethyl]propan-1-amine
CID 43285920
(2S)-2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
CID 175256233

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The IUPAC name of (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (CID 175256431) is (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.
What is the SMILES notation for (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The canonical SMILES for (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is Cc1ccc(Oc2ccc(C(C)NC3=CN[C@H](CC(F)F)C3)cc2F)cc1.
What is the InChIKey of (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
The InChIKey is VYOXLJFJSURYQA-WMCAAGNKSA-N. The full InChI is InChI=1S/C21H23F3N2O/c1-13-3-6-18(7-4-13)27-20-8-5-15(9-19(20)22)14(2)26-17-10-16(25-12-17)11-21(23)24/h3-9,12,14,16,21,25-26H,10-11H2,1-2H3/t14?,16-/m0/s1.
What are the key properties of (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?
(2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 376.42 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-difluoroethyl)-N-[1-[3-fluoro-4-(4-methylphenoxy)phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).