N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline

C17H24F3N — CID 104575070

IUPACN-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline
SMILESCC(C)(C)C1CCC(CNc2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C17H24F3N/c1-17(2,3)12-6-4-11(5-7-12)10-21-15-9-13(18)8-14(19)16(15)20/h8-9,11-12,21H,4-7,10H2,1-3H3
InChIKeyRJEGMIRJLPZUGF-UHFFFAOYSA-N
MW299.38 g/mol
LogP5.37
Rot. Bonds3

About N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline

N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline (PubChem CID 104575070) has the molecular formula C17H24F3N and a molecular weight of 299.38 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline
PubChem CID104575070
Molecular FormulaC17H24F3N
Molecular Weight299.38 g/mol
Exact Mass299.19
IUPAC NameN-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline
SMILESCC(C)(C)C1CCC(CNc2cc(F)cc(F)c2F)CC1
InChIInChI=1S/C17H24F3N/c1-17(2,3)12-6-4-11(5-7-12)10-21-15-9-13(18)8-14(19)16(15)20/h8-9,11-12,21H,4-7,10H2,1-3H3
InChIKeyRJEGMIRJLPZUGF-UHFFFAOYSA-N
XLogP5.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.38
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-tert-butylcyclohexyl)methyl]-3,5-difluoroaniline
CID 104574770
N-(cyclopropylmethyl)-2-(2,3,5-trifluoroanilino)acetamide
CID 62810074
N-[(4-tert-butylcyclohexyl)methyl]-2,6-difluoro-3-methylaniline
CID 104575271
5-[4-[(4-tert-butylcyclohexyl)methyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 163900040
N-(cyclopropylmethyl)-2,3-difluoroaniline
CID 61076617
N-(4-ethylcyclohexyl)-2,3,5-trifluoroaniline
CID 55193534
2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
CID 104574749
N-[(4-tert-butylcyclohexyl)methyl]-2-chloro-4-methylaniline
CID 104574833
N-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507763
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
N-(cyclopentylmethyl)-2,5-difluoro-4-methylaniline
CID 103584848
N-(cyclopropylmethyl)-2,3,4-trifluoroaniline
CID 43560276

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline (CID 104575070) is N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline is CC(C)(C)C1CCC(CNc2cc(F)cc(F)c2F)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is RJEGMIRJLPZUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N/c1-17(2,3)12-6-4-11(5-7-12)10-21-15-9-13(18)8-14(19)16(15)20/h8-9,11-12,21H,4-7,10H2,1-3H3.
What are the key properties of N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline?
N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 299.38 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexyl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 104575070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).