1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol

C11H14F2N2O — CID 63736538

IUPAC1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1ccc(N2CCC(O)C2)c(C(F)F)c1
InChIInChI=1S/C11H14F2N2O/c12-11(13)9-5-7(14)1-2-10(9)15-4-3-8(16)6-15/h1-2,5,8,11,16H,3-4,6,14H2
InChIKeyDUAMICIYDJVOSL-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.78
Rot. Bonds2

About 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol

1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 63736538) has the molecular formula C11H14F2N2O and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID63736538
Molecular FormulaC11H14F2N2O
Molecular Weight228.24 g/mol
Exact Mass228.11
IUPAC Name1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol
SMILESNc1ccc(N2CCC(O)C2)c(C(F)F)c1
InChIInChI=1S/C11H14F2N2O/c12-11(13)9-5-7(14)1-2-10(9)15-4-3-8(16)6-15/h1-2,5,8,11,16H,3-4,6,14H2
InChIKeyDUAMICIYDJVOSL-UHFFFAOYSA-N
XLogP1.78
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-amino-2-bromophenyl)pyrrolidin-3-ol
CID 62917357
1-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 53408258
5-amino-2-(3-hydroxypyrrolidin-1-yl)benzoic acid
CID 62943071
3-(difluoromethyl)-4-(4-methylazepan-1-yl)aniline
CID 63733954
(3R)-1-(4-amino-2-methoxyphenyl)pyrrolidin-3-ol
CID 67215346
4-(4-tert-butylpiperazin-1-yl)-3-(difluoromethyl)aniline
CID 63736517
3-(difluoromethyl)-4-(4,4-dimethylazepan-1-yl)aniline
CID 65283617
3-(difluoromethyl)-4-(3,3,4-trimethylpiperazin-1-yl)aniline
CID 63736545
(3R)-1-(4-amino-2-pyridinyl)pyrrolidin-3-ol
CID 94895351
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline
CID 63733939
1-[2-(1-aminopropyl)phenyl]pyrrolidin-3-ol
CID 112678103
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol (CID 63736538) is 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol is Nc1ccc(N2CCC(O)C2)c(C(F)F)c1.
What is the InChIKey of 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is DUAMICIYDJVOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O/c12-11(13)9-5-7(14)1-2-10(9)15-4-3-8(16)6-15/h1-2,5,8,11,16H,3-4,6,14H2.
What are the key properties of 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol?
1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 228.24 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-(difluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 63736538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).