3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline

C14H16ClF2NO — CID 43104519

IUPAC3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCC2CC=CCC2)cc1Cl
InChIInChI=1S/C14H16ClF2NO/c15-12-8-11(6-7-13(12)19-14(16)17)18-9-10-4-2-1-3-5-10/h1-2,6-8,10,14,18H,3-5,9H2
InChIKeyGJZATHFYXDBDBJ-UHFFFAOYSA-N
MW287.74 g/mol
LogP4.71
Rot. Bonds5

About 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline

3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline (PubChem CID 43104519) has the molecular formula C14H16ClF2NO and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline
PubChem CID43104519
Molecular FormulaC14H16ClF2NO
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline
SMILESFC(F)Oc1ccc(NCC2CC=CCC2)cc1Cl
InChIInChI=1S/C14H16ClF2NO/c15-12-8-11(6-7-13(12)19-14(16)17)18-9-10-4-2-1-3-5-10/h1-2,6-8,10,14,18H,3-5,9H2
InChIKeyGJZATHFYXDBDBJ-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-4-methoxyphenyl)-3-[2-(4-methyl-1-piperidinyl)ethyl]thiourea
CID 972870
1-[3-Chloro-4-(difluoromethoxy)phenyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3624322
3-chloro-4-fluoro-N-[(3-methoxyphenyl)methyl]aniline
CID 783985
N-benzyl-N'-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 843594
N-allyl-N'-[3-chloro-4-(difluoromethoxy)phenyl]thiourea
CID 2170795
N-(4-chlorobenzyl)-4-methoxyaniline
CID 961574
methyl N-[3-chloro-4-(difluoromethoxy)phenyl]glycinate
CID 45798301
N-[3-chloro-4-(difluoromethoxy)phenyl]cyclopropanecarboxamide
CID 45793295
2-(3-chloro-4-methoxyanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 45794802
N-[3-chloro-4-(trifluoromethoxy)phenyl]acetamide
CID 178129899
[(3-Chloro-4-methoxyphenyl)amino]carbonitrile
CID 54806448
4-(difluoromethoxy)-N-(3-methylbutan-2-yl)aniline
CID 43202015

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline?
The IUPAC name of 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline (CID 43104519) is 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline.
What is the SMILES notation for 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline?
The canonical SMILES for 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline is FC(F)Oc1ccc(NCC2CC=CCC2)cc1Cl.
What is the InChIKey of 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline?
The InChIKey is GJZATHFYXDBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2NO/c15-12-8-11(6-7-13(12)19-14(16)17)18-9-10-4-2-1-3-5-10/h1-2,6-8,10,14,18H,3-5,9H2.
What are the key properties of 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline?
3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline has a molecular weight of 287.74 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline is sourced from PubChem (CID 43104519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).