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

3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
CID 80553653
N-(cyclohex-3-en-1-ylmethyl)-2-(difluoromethoxy)aniline
CID 43094225
2-chloro-4-N-(cyclohex-3-en-1-ylmethyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 55191974
N-(cyclohex-3-en-1-ylmethyl)-4-methoxy-3-methylaniline
CID 61059642
N-(cyclohex-3-en-1-ylmethyl)-3-cyclopentyloxy-4-methoxyaniline
CID 22747580
N-(cyclohex-3-en-1-ylmethyl)-4-fluoro-3-methylaniline
CID 62810912
3-chloro-N-[(4,5-dibromofuran-2-yl)methyl]-4-(difluoromethoxy)aniline
CID 63420324
[5-(cyclohex-3-en-1-ylmethylamino)-2-ethoxyphenyl]methanol
CID 54880206
4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
CID 79708271
4-bromo-N-(cyclohex-3-en-1-ylmethyl)-3-(trifluoromethyl)aniline
CID 43680365
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
3-chloro-4-(difluoromethoxy)-N-hexylaniline
CID 28877779

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).