N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline

C16H17ClFNO — CID 28969852

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H17ClFNO/c1-11(2)20-15-7-5-14(6-8-15)19-10-12-3-4-13(18)9-16(12)17/h3-9,11,19H,10H2,1-2H3
InChIKeyNQHZSNORNRLWMJ-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.88
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline

N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline (PubChem CID 28969852) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
PubChem CID28969852
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
SMILESCC(C)Oc1ccc(NCc2ccc(F)cc2Cl)cc1
InChIInChI=1S/C16H17ClFNO/c1-11(2)20-15-7-5-14(6-8-15)19-10-12-3-4-13(18)9-16(12)17/h3-9,11,19H,10H2,1-2H3
InChIKeyNQHZSNORNRLWMJ-UHFFFAOYSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.88
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

4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 30051350
2-(2-chloro-4-fluorophenyl)-1-(4-propan-2-yloxyphenyl)ethanone
CID 63410238
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-propan-2-yloxyaniline
CID 63445564
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
1-(2-chloro-4-fluorophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82723330
3,5-dichloro-N-[(2-chloro-4-fluorophenyl)methyl]-4-fluoroaniline
CID 107573826
N-[(2-chloro-4-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 79054679
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107572877
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
N-[(2-chloro-4-fluorophenyl)methyl]-4-methoxy-3-(4-methoxyphenyl)aniline
CID 146000726
N-[(2-chloro-4-ethylphenyl)methyl]-4-fluoroaniline
CID 123969663
4-bromo-N-[(2-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 82868186

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline (CID 28969852) is N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline is CC(C)Oc1ccc(NCc2ccc(F)cc2Cl)cc1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
The InChIKey is NQHZSNORNRLWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-11(2)20-15-7-5-14(6-8-15)19-10-12-3-4-13(18)9-16(12)17/h3-9,11,19H,10H2,1-2H3.
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline?
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline has a molecular weight of 293.77 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline is sourced from PubChem (CID 28969852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).