4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline

C11H14F2N2 — CID 129499176

IUPAC4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CC[C@H](C(F)F)C2)cc1
InChIInChI=1S/C11H14F2N2/c12-11(13)8-5-6-15(7-8)10-3-1-9(14)2-4-10/h1-4,8,11H,5-7,14H2/t8-/m0/s1
InChIKeyROANBNRMEVBENG-QMMMGPOBSA-N
MW212.24 g/mol
LogP2.36
Rot. Bonds2

About 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline

4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline (PubChem CID 129499176) has the molecular formula C11H14F2N2 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline.

Molecular Properties

Compound Name4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline
PubChem CID129499176
Molecular FormulaC11H14F2N2
Molecular Weight212.24 g/mol
Exact Mass212.11
IUPAC Name4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline
SMILESNc1ccc(N2CC[C@H](C(F)F)C2)cc1
InChIInChI=1S/C11H14F2N2/c12-11(13)8-5-6-15(7-8)10-3-1-9(14)2-4-10/h1-4,8,11H,5-7,14H2/t8-/m0/s1
InChIKeyROANBNRMEVBENG-QMMMGPOBSA-N
XLogP2.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]aniline
CID 129320764
2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]pyridin-3-amine
CID 129498833
1-(4-aminophenyl)-N,N-diethylpiperidin-4-amine
CID 19804348
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
CID 70313854
bis([1-(4-aminophenyl)pyrrolidin-3-yl]-ethyl-dimethylazanium);hydrochloride
CID 173087840
1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethanamine
CID 103976672
4-(3-ethylpiperidin-1-yl)aniline
CID 43584200
4-[(3S)-3-(trifluoromethyl)piperidin-1-yl]aniline
CID 97044380
2-amino-2-[1-(4-fluorophenyl)pyrrolidin-3-yl]acetic acid
CID 83981558
4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)aniline
CID 155146967
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
4-(3-methylazepan-1-yl)aniline
CID 23103826

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline?
The IUPAC name of 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline (CID 129499176) is 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline.
What is the SMILES notation for 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline?
The canonical SMILES for 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline is Nc1ccc(N2CC[C@H](C(F)F)C2)cc1.
What is the InChIKey of 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline?
The InChIKey is ROANBNRMEVBENG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F2N2/c12-11(13)8-5-6-15(7-8)10-3-1-9(14)2-4-10/h1-4,8,11H,5-7,14H2/t8-/m0/s1.
What are the key properties of 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline?
4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline has a molecular weight of 212.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]aniline is sourced from PubChem (CID 129499176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).