3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline

C16H16ClF2NO — CID 43727111

IUPAC3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H16ClF2NO/c1-10(2)21-16-6-4-12(8-13(16)17)20-9-11-3-5-14(18)15(19)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyDJMWRMVJHCSTKJ-UHFFFAOYSA-N
MW311.76 g/mol
LogP5.02
Rot. Bonds5

About 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline

3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 43727111) has the molecular formula C16H16ClF2NO and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID43727111
Molecular FormulaC16H16ClF2NO
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C16H16ClF2NO/c1-10(2)21-16-6-4-12(8-13(16)17)20-9-11-3-5-14(18)15(19)7-11/h3-8,10,20H,9H2,1-2H3
InChIKeyDJMWRMVJHCSTKJ-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.76
LogP ≤ 55.02
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

N-[(3-bromo-4-fluorophenyl)methyl]-3-chloro-4-propan-2-yloxyaniline
CID 43727167
3-chloro-4-(difluoromethoxy)-N-[(4-fluoro-3-methylphenyl)methyl]aniline
CID 62120551
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
2-bromo-4-[(3-chloro-4-propan-2-yloxyanilino)methyl]phenol
CID 60981482
3-chloro-4-propan-2-yloxy-N-(pyridin-4-ylmethyl)aniline
CID 43727132
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-methoxyaniline
CID 107265964
4-chloro-N-[(3,4-difluorophenyl)methyl]-3-fluoroaniline
CID 43721394
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
3-chloro-N-[(4-chlorothiophen-2-yl)methyl]-4-propan-2-yloxyaniline
CID 79420590
3-chloro-N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 43727125
4-[(3-chloro-4-propan-2-yloxyanilino)methyl]benzene-1,3-diol
CID 43727146
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline (CID 43727111) is 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2ccc(F)c(F)c2)cc1Cl.
What is the InChIKey of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is DJMWRMVJHCSTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2NO/c1-10(2)21-16-6-4-12(8-13(16)17)20-9-11-3-5-14(18)15(19)7-11/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline?
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 311.76 g/mol, XLogP of 5.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 43727111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).