3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline

C16H16Cl2FNO — CID 107572877

IUPAC3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2FNO/c1-10(2)21-13-5-3-11(4-6-13)9-20-12-7-14(17)16(19)15(18)8-12/h3-8,10,20H,9H2,1-2H3
InChIKeyWIKWGXUEKWRTOQ-UHFFFAOYSA-N
MW328.21 g/mol
LogP5.53
Rot. Bonds5

About 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline

3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 107572877) has the molecular formula C16H16Cl2FNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
PubChem CID107572877
Molecular FormulaC16H16Cl2FNO
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1
InChIInChI=1S/C16H16Cl2FNO/c1-10(2)21-13-5-3-11(4-6-13)9-20-12-7-14(17)16(19)15(18)8-12/h3-8,10,20H,9H2,1-2H3
InChIKeyWIKWGXUEKWRTOQ-UHFFFAOYSA-N
XLogP5.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.21
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-propan-2-yloxy-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63052213
3,5-dichloro-4-fluoro-N-[(4-methylphenyl)methyl]aniline
CID 107572672
3-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 39360354
4-chloro-3-methoxy-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 107621263
N-[[4-(2-methylpropoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 39455797
N-benzyl-4-propan-2-yloxyaniline
CID 28969524
N-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 28969852
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-propan-2-yloxyaniline
CID 43727111
3,5-dichloro-N-[(3,5-dimethoxyphenyl)methyl]-4-fluoroaniline
CID 107572862
2-[4-[(3,5-dichloro-4-fluoroanilino)methyl]phenyl]acetic acid
CID 107575639
N-[(4-butan-2-yloxyphenyl)methyl]-3-chloro-4-methylaniline
CID 54797958
N-[[4-(3-methylbutoxy)phenyl]methyl]-4-propan-2-yloxyaniline
CID 54799891

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline (CID 107572877) is 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1ccc(CNc2cc(Cl)c(F)c(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is WIKWGXUEKWRTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO/c1-10(2)21-13-5-3-11(4-6-13)9-20-12-7-14(17)16(19)15(18)8-12/h3-8,10,20H,9H2,1-2H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline?
3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 328.21 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[(4-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 107572877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).