4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine

C25H22F5NO — CID 139386286

IUPAC4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine
SMILESNC1CCC(c2ccc(-c3ccc(COc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C25H22F5NO/c26-21-11-18(12-22(27)25(21)30)32-13-14-1-3-15(4-2-14)19-9-10-20(24(29)23(19)28)16-5-7-17(31)8-6-16/h1-4,9-12,16-17H,5-8,13,31H2
InChIKeyDOJCXMHTJZRFPC-UHFFFAOYSA-N
MW447.45 g/mol
LogP6.61
Rot. Bonds5

About 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine

4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine (PubChem CID 139386286) has the molecular formula C25H22F5NO and a molecular weight of 447.45 g/mol. Its IUPAC name is 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine
PubChem CID139386286
Molecular FormulaC25H22F5NO
Molecular Weight447.45 g/mol
Exact Mass447.16
IUPAC Name4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine
SMILESNC1CCC(c2ccc(-c3ccc(COc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1
InChIInChI=1S/C25H22F5NO/c26-21-11-18(12-22(27)25(21)30)32-13-14-1-3-15(4-2-14)19-9-10-20(24(29)23(19)28)16-5-7-17(31)8-6-16/h1-4,9-12,16-17H,5-8,13,31H2
InChIKeyDOJCXMHTJZRFPC-UHFFFAOYSA-N
XLogP6.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.45
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]aniline
CID 139386250
1-[4-[2,3-difluoro-4-[4-[[3-fluoro-4-(oxiran-2-yl)phenoxy]methyl]phenyl]phenyl]cyclohexyl]butan-1-ol
CID 89124791
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118858944
1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593478
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
1-(4-ethoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-prop-2-enoxyphenyl)methoxy]phenyl]benzene
CID 89430512
1-[4-[3,3-difluoro-3-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]propyl]phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 118861304
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601477
2-[4-[4-[[4-(4-ethenylcyclohexyl)-2,3-difluorophenoxy]methyl]phenyl]-2,3-difluorophenyl]oxirane
CID 88963935
1-[4-[2-(4-butoxy-2-fluorophenyl)ethyl]phenyl]-2,3-difluoro-4-(4-propoxycyclohexyl)benzene
CID 89430400
1-[4-(4-ethylphenyl)phenyl]-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 129065279

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine?
The IUPAC name of 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine (CID 139386286) is 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine.
What is the SMILES notation for 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine?
The canonical SMILES for 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine is NC1CCC(c2ccc(-c3ccc(COc4cc(F)c(F)c(F)c4)cc3)c(F)c2F)CC1.
What is the InChIKey of 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine?
The InChIKey is DOJCXMHTJZRFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5NO/c26-21-11-18(12-22(27)25(21)30)32-13-14-1-3-15(4-2-14)19-9-10-20(24(29)23(19)28)16-5-7-17(31)8-6-16/h1-4,9-12,16-17H,5-8,13,31H2.
What are the key properties of 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine?
4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine has a molecular weight of 447.45 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-difluoro-4-[4-[(3,4,5-trifluorophenoxy)methyl]phenyl]phenyl]cyclohexan-1-amine is sourced from PubChem (CID 139386286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).