(2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine

C18H25F2N3 — CID 97341684

IUPAC(2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine
SMILESCC(C)n1cc([C@@H](C)N[C@@H](CCc2ccccc2)C(F)F)cn1
InChIInChI=1S/C18H25F2N3/c1-13(2)23-12-16(11-21-23)14(3)22-17(18(19)20)10-9-15-7-5-4-6-8-15/h4-8,11-14,17-18,22H,9-10H2,1-3H3/t14-,17+/m1/s1
InChIKeyTZQDLFOKSJLRDU-PBHICJAKSA-N
MW321.42 g/mol
LogP4.38
Rot. Bonds8

About (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine

(2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine (PubChem CID 97341684) has the molecular formula C18H25F2N3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine
PubChem CID97341684
Molecular FormulaC18H25F2N3
Molecular Weight321.42 g/mol
Exact Mass321.20
IUPAC Name(2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine
SMILESCC(C)n1cc([C@@H](C)N[C@@H](CCc2ccccc2)C(F)F)cn1
InChIInChI=1S/C18H25F2N3/c1-13(2)23-12-16(11-21-23)14(3)22-17(18(19)20)10-9-15-7-5-4-6-8-15/h4-8,11-14,17-18,22H,9-10H2,1-3H3/t14-,17+/m1/s1
InChIKeyTZQDLFOKSJLRDU-PBHICJAKSA-N
XLogP4.38
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-phenyl-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]propanamide
CID 97069870
N-[1-(1-propan-2-ylpyrazol-4-yl)ethyl]pentan-2-amine
CID 115704138
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796
N-[1-(1-ethylpyrazol-4-yl)ethyl]-1-phenylpropan-2-amine
CID 63012963
(1R)-1-(1-benzylpyrazol-4-yl)-N-[(1S)-1-pyrazin-2-ylethyl]ethanamine
CID 97108308
(2R)-3-(1H-indol-3-yl)-2-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]propan-1-ol
CID 97232177
4-phenylmethoxy-1-propan-2-ylpyrazole
CID 91900757
1-[1-(2-phenylethyl)pyrazol-4-yl]ethanol
CID 62731819
4-phenyl-N-[(1S)-1-pyridin-3-ylethyl]butan-2-amine
CID 79690841
1-propan-2-yl-N-[1-(4-propylphenyl)ethyl]pyrazol-4-amine
CID 62903879
N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81367480
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 81368068

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine?
The IUPAC name of (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine (CID 97341684) is (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine.
What is the SMILES notation for (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine?
The canonical SMILES for (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine is CC(C)n1cc([C@@H](C)N[C@@H](CCc2ccccc2)C(F)F)cn1.
What is the InChIKey of (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine?
The InChIKey is TZQDLFOKSJLRDU-PBHICJAKSA-N. The full InChI is InChI=1S/C18H25F2N3/c1-13(2)23-12-16(11-21-23)14(3)22-17(18(19)20)10-9-15-7-5-4-6-8-15/h4-8,11-14,17-18,22H,9-10H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine?
(2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine has a molecular weight of 321.42 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-difluoro-4-phenyl-N-[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]butan-2-amine is sourced from PubChem (CID 97341684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).