3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline

C14H18ClF2NO — CID 28533673

IUPAC3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCC2CCCCC2)cc1Cl
InChIInChI=1S/C14H18ClF2NO/c15-12-8-11(6-7-13(12)19-14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10,14,18H,1-5,9H2
InChIKeyVGVOKVLICWNVBL-UHFFFAOYSA-N
MW289.75 g/mol
LogP4.93
Rot. Bonds5

About 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline

3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline (PubChem CID 28533673) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline
PubChem CID28533673
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC Name3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCC2CCCCC2)cc1Cl
InChIInChI=1S/C14H18ClF2NO/c15-12-8-11(6-7-13(12)19-14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10,14,18H,1-5,9H2
InChIKeyVGVOKVLICWNVBL-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline (CID 28533673) is 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCC2CCCCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline?
The InChIKey is VGVOKVLICWNVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO/c15-12-8-11(6-7-13(12)19-14(16)17)18-9-10-4-2-1-3-5-10/h6-8,10,14,18H,1-5,9H2.
What are the key properties of 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline?
3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline has a molecular weight of 289.75 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclohexylmethyl)-4-(difluoromethoxy)aniline is sourced from PubChem (CID 28533673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).