1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol

C22H27F3N2O — CID 91563924

IUPAC1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol
SMILESC=C(CCC(O)c1cc(N)nc2c(C(F)(F)F)cccc12)CC1CCCCC1
InChIInChI=1S/C22H27F3N2O/c1-14(12-15-6-3-2-4-7-15)10-11-19(28)17-13-20(26)27-21-16(17)8-5-9-18(21)22(23,24)25/h5,8-9,13,15,19,28H,1-4,6-7,10-12H2,(H2,26,27)
InChIKeyVXAWKDLHZCPJBO-UHFFFAOYSA-N
MW392.47 g/mol
LogP6.18
Rot. Bonds6

About 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol

1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol (PubChem CID 91563924) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol.

Molecular Properties

Compound Name1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol
PubChem CID91563924
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol
SMILESC=C(CCC(O)c1cc(N)nc2c(C(F)(F)F)cccc12)CC1CCCCC1
InChIInChI=1S/C22H27F3N2O/c1-14(12-15-6-3-2-4-7-15)10-11-19(28)17-13-20(26)27-21-16(17)8-5-9-18(21)22(23,24)25/h5,8-9,13,15,19,28H,1-4,6-7,10-12H2,(H2,26,27)
InChIKeyVXAWKDLHZCPJBO-UHFFFAOYSA-N
XLogP6.18
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol?
The IUPAC name of 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol (CID 91563924) is 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol.
What is the SMILES notation for 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol?
The canonical SMILES for 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol is C=C(CCC(O)c1cc(N)nc2c(C(F)(F)F)cccc12)CC1CCCCC1.
What is the InChIKey of 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol?
The InChIKey is VXAWKDLHZCPJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-14(12-15-6-3-2-4-7-15)10-11-19(28)17-13-20(26)27-21-16(17)8-5-9-18(21)22(23,24)25/h5,8-9,13,15,19,28H,1-4,6-7,10-12H2,(H2,26,27).
What are the key properties of 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol?
1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol has a molecular weight of 392.47 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-8-(trifluoromethyl)quinolin-4-yl]-4-(cyclohexylmethyl)pent-4-en-1-ol is sourced from PubChem (CID 91563924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).