N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline

C11H12ClF2NO — CID 106437440

IUPACN-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline
SMILESC/C(=C/Cl)CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H12ClF2NO/c1-8(6-12)7-15-9-2-4-10(5-3-9)16-11(13)14/h2-6,11,15H,7H2,1H3/b8-6-
InChIKeyYVUNZYFYYFWJJB-VURMDHGXSA-N
MW247.67 g/mol
LogP3.84
Rot. Bonds5

About N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline

N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline (PubChem CID 106437440) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline
PubChem CID106437440
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC NameN-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline
SMILESC/C(=C/Cl)CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C11H12ClF2NO/c1-8(6-12)7-15-9-2-4-10(5-3-9)16-11(13)14/h2-6,11,15H,7H2,1H3/b8-6-
InChIKeyYVUNZYFYYFWJJB-VURMDHGXSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 53.84
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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Related Compounds

(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834
(Z)-4-[4-(difluoromethoxy)anilino]-2-methylbut-2-enoic acid
CID 103237095
N-butyl-4-(difluoromethoxy)aniline
CID 28623906
1-[4-(difluoromethoxy)anilino]-3-(dimethylamino)propan-2-ol
CID 60900056
N-carbamoyl-2-[4-(difluoromethoxy)anilino]acetamide
CID 43089723
2-[4-(difluoromethoxy)anilino]-1-(4-methylpiperazin-1-yl)ethanone
CID 43217887
4-[4-(difluoromethoxy)anilino]-N-methylbutanamide
CID 63892048
N-cycloheptyl-2-[4-(difluoromethoxy)anilino]acetamide
CID 47010791
6-[4-(difluoromethoxy)anilino]hexan-1-ol
CID 113264757
2-[4-(difluoromethoxy)anilino]-1-piperidin-1-ylethanone
CID 43217862
N'-[4-(difluoromethoxy)phenyl]acetohydrazide
CID 174866017
2-[4-(difluoromethoxy)anilino]-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 47015468

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline?
The IUPAC name of N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline (CID 106437440) is N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline.
What is the SMILES notation for N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline?
The canonical SMILES for N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline is C/C(=C/Cl)CNc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline?
The InChIKey is YVUNZYFYYFWJJB-VURMDHGXSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c1-8(6-12)7-15-9-2-4-10(5-3-9)16-11(13)14/h2-6,11,15H,7H2,1H3/b8-6-.
What are the key properties of N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline?
N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline has a molecular weight of 247.67 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-chloro-2-methylprop-2-enyl]-4-(difluoromethoxy)aniline is sourced from PubChem (CID 106437440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).