N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline

C14H10BrF4NO — CID 107342181

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
SMILESFc1cccc(NCc2ccc(OC(F)(F)F)c(Br)c2)c1
InChIInChI=1S/C14H10BrF4NO/c15-12-6-9(4-5-13(12)21-14(17,18)19)8-20-11-3-1-2-10(16)7-11/h1-7,20H,8H2
InChIKeyNVCLAUJWWXWFML-UHFFFAOYSA-N
MW364.14 g/mol
LogP5.10
Rot. Bonds4

About N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline (PubChem CID 107342181) has the molecular formula C14H10BrF4NO and a molecular weight of 364.14 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
PubChem CID107342181
Molecular FormulaC14H10BrF4NO
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
SMILESFc1cccc(NCc2ccc(OC(F)(F)F)c(Br)c2)c1
InChIInChI=1S/C14H10BrF4NO/c15-12-6-9(4-5-13(12)21-14(17,18)19)8-20-11-3-1-2-10(16)7-11/h1-7,20H,8H2
InChIKeyNVCLAUJWWXWFML-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.14
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
CID 154225346
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
N-[(3-bromo-5-fluorophenyl)methyl]-3-fluoroaniline
CID 79710160
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline (CID 107342181) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline is Fc1cccc(NCc2ccc(OC(F)(F)F)c(Br)c2)c1.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline?
The InChIKey is NVCLAUJWWXWFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO/c15-12-6-9(4-5-13(12)21-14(17,18)19)8-20-11-3-1-2-10(16)7-11/h1-7,20H,8H2.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline has a molecular weight of 364.14 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline is sourced from PubChem (CID 107342181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).