1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol

C15H23ClFN3O — CID 103553214

IUPAC1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2c(N)cc(N)c(Cl)c2F)CC1
InChIInChI=1S/C15H23ClFN3O/c1-2-9-3-5-15(21,6-4-9)8-20-14-11(19)7-10(18)12(16)13(14)17/h7,9,20-21H,2-6,8,18-19H2,1H3
InChIKeyWWSOPCCZJGONLI-UHFFFAOYSA-N
MW315.82 g/mol
LogP3.39
Rot. Bonds4

About 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol

1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol (PubChem CID 103553214) has the molecular formula C15H23ClFN3O and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
PubChem CID103553214
Molecular FormulaC15H23ClFN3O
Molecular Weight315.82 g/mol
Exact Mass315.15
IUPAC Name1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNc2c(N)cc(N)c(Cl)c2F)CC1
InChIInChI=1S/C15H23ClFN3O/c1-2-9-3-5-15(21,6-4-9)8-20-14-11(19)7-10(18)12(16)13(14)17/h7,9,20-21H,2-6,8,18-19H2,1H3
InChIKeyWWSOPCCZJGONLI-UHFFFAOYSA-N
XLogP3.39
TPSA84.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]cyclopropyl]methanol
CID 103553357
1-[[(3-amino-5-methyl-2-pyridinyl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 66279334
1-[(3-aminoanilino)methyl]-4-ethylcyclohexan-1-ol
CID 65116709
1-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 65121856
1-[(2-amino-3-chloroanilino)methyl]-4-ethylcyclohexan-1-ol
CID 104834643
5-chloro-1-N-(3-ethylcyclohexyl)-6-fluorobenzene-1,2,4-triamine
CID 103553200
5-chloro-6-fluoro-1-N-[(2-methylthiolan-2-yl)methyl]benzene-1,2,4-triamine
CID 103553327
1-(4,6-diamino-3-chloro-2-fluoroanilino)-3-ethylpentan-2-ol
CID 106284341
1-[[(4,6-dichloro-1,3,5-triazin-2-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 65122923
4-ethyl-1-[[(3,4,5-trifluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 65115940
1-[[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 80547172
1-[[(4-amino-1-methylpyrazol-3-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 103078617

Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
The IUPAC name of 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol (CID 103553214) is 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol.
What is the SMILES notation for 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
The canonical SMILES for 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol is CCC1CCC(O)(CNc2c(N)cc(N)c(Cl)c2F)CC1.
What is the InChIKey of 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
The InChIKey is WWSOPCCZJGONLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFN3O/c1-2-9-3-5-15(21,6-4-9)8-20-14-11(19)7-10(18)12(16)13(14)17/h7,9,20-21H,2-6,8,18-19H2,1H3.
What are the key properties of 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol?
1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol has a molecular weight of 315.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-diamino-3-chloro-2-fluoroanilino)methyl]-4-ethylcyclohexan-1-ol is sourced from PubChem (CID 103553214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).