(2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

C23H25F3N2O — CID 118419826

IUPAC(2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccc(F)cc23)cc1C(F)F
InChIInChI=1S/C23H25F3N2O/c1-14(2)12-23(3,27)13-29-21-7-4-15(10-19(21)22(25)26)17-8-9-28-20-6-5-16(24)11-18(17)20/h4-11,14,22H,12-13,27H2,1-3H3/t23-/m0/s1
InChIKeyCSISHGRVGRXVKC-QHCPKHFHSA-N
MW402.46 g/mol
LogP6.12
Rot. Bonds7

About (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine

(2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (PubChem CID 118419826) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
PubChem CID118419826
Molecular FormulaC23H25F3N2O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name(2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccc(F)cc23)cc1C(F)F
InChIInChI=1S/C23H25F3N2O/c1-14(2)12-23(3,27)13-29-21-7-4-15(10-19(21)22(25)26)17-8-9-28-20-6-5-16(24)11-18(17)20/h4-11,14,22H,12-13,27H2,1-3H3/t23-/m0/s1
InChIKeyCSISHGRVGRXVKC-QHCPKHFHSA-N
XLogP6.12
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine (CID 118419826) is (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccc(F)cc23)cc1C(F)F.
What is the InChIKey of (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
The InChIKey is CSISHGRVGRXVKC-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-14(2)12-23(3,27)13-29-21-7-4-15(10-19(21)22(25)26)17-8-9-28-20-6-5-16(24)11-18(17)20/h4-11,14,22H,12-13,27H2,1-3H3/t23-/m0/s1.
What are the key properties of (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine has a molecular weight of 402.46 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(difluoromethyl)-4-(6-fluoroquinolin-4-yl)phenoxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118419826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).