3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline

C13H17ClF2N2O — CID 80553653

IUPAC3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCC2CCCNC2)cc1Cl
InChIInChI=1S/C13H17ClF2N2O/c14-11-6-10(3-4-12(11)19-13(15)16)18-8-9-2-1-5-17-7-9/h3-4,6,9,13,17-18H,1-2,5,7-8H2
InChIKeyRINSCGFNFGSQCF-UHFFFAOYSA-N
MW290.74 g/mol
LogP3.35
Rot. Bonds5

About 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline

3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline (PubChem CID 80553653) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
PubChem CID80553653
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline
SMILESFC(F)Oc1ccc(NCC2CCCNC2)cc1Cl
InChIInChI=1S/C13H17ClF2N2O/c14-11-6-10(3-4-12(11)19-13(15)16)18-8-9-2-1-5-17-7-9/h3-4,6,9,13,17-18H,1-2,5,7-8H2
InChIKeyRINSCGFNFGSQCF-UHFFFAOYSA-N
XLogP3.35
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperidin-3-ylacetamide
CID 62675986
3-chloro-N-(cyclohex-3-en-1-ylmethyl)-4-(difluoromethoxy)aniline
CID 43104519
4-methoxy-N-(piperidin-3-ylmethyl)-3-propan-2-ylaniline
CID 115209479
N-[3-chloro-4-(difluoromethoxy)phenyl]piperidine-3-carboxamide
CID 61260908
4-(difluoromethoxy)-3-fluoro-N-(piperidin-4-ylmethyl)aniline
CID 79708271
4-fluoro-N-(piperidin-3-ylmethyl)aniline
CID 79020016
2-chloro-5-(piperidin-3-ylmethylamino)benzoic acid
CID 80554039
3-bromo-N-(piperidin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335909
N-(piperidin-3-ylmethyl)-3,4-dipropoxyaniline
CID 83961573
4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
3-chloro-N-(cyclopentylmethyl)-4-methoxyaniline
CID 61342616
N-[3-chloro-4-(difluoromethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119676762

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline (CID 80553653) is 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline is FC(F)Oc1ccc(NCC2CCCNC2)cc1Cl.
What is the InChIKey of 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline?
The InChIKey is RINSCGFNFGSQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF2N2O/c14-11-6-10(3-4-12(11)19-13(15)16)18-8-9-2-1-5-17-7-9/h3-4,6,9,13,17-18H,1-2,5,7-8H2.
What are the key properties of 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline?
3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline has a molecular weight of 290.74 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(difluoromethoxy)-N-(piperidin-3-ylmethyl)aniline is sourced from PubChem (CID 80553653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).