N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline

C19H12ClF3IN — CID 89467100

IUPACN-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline
SMILESFc1cccc(-c2ccc(Cl)c(CNc3c(F)ccc(I)c3F)c2)c1
InChIInChI=1S/C19H12ClF3IN/c20-15-5-4-12(11-2-1-3-14(21)9-11)8-13(15)10-25-19-16(22)6-7-17(24)18(19)23/h1-9,25H,10H2
InChIKeyWMMXOAGWYGQURF-UHFFFAOYSA-N
MW473.66 g/mol
LogP6.64
Rot. Bonds4

About N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline

N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline (PubChem CID 89467100) has the molecular formula C19H12ClF3IN and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline.

Molecular Properties

Compound NameN-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline
PubChem CID89467100
Molecular FormulaC19H12ClF3IN
Molecular Weight473.66 g/mol
Exact Mass472.97
IUPAC NameN-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline
SMILESFc1cccc(-c2ccc(Cl)c(CNc3c(F)ccc(I)c3F)c2)c1
InChIInChI=1S/C19H12ClF3IN/c20-15-5-4-12(11-2-1-3-14(21)9-11)8-13(15)10-25-19-16(22)6-7-17(24)18(19)23/h1-9,25H,10H2
InChIKeyWMMXOAGWYGQURF-UHFFFAOYSA-N
XLogP6.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
2-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-6-fluoroaniline
CID 102616009
N-[[2-fluoro-5-(3-fluorophenyl)phenyl]methyl]cyclopropanamine
CID 54911490
4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]-2,5-dimethylphenol
CID 89445129
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
ethyl 2-[2-chloro-4-fluoro-3-[[2-fluoro-5-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444345
3-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-4-fluoroaniline
CID 102615901
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-difluoro-3-methylaniline
CID 114842579
2,4,6-trichloro-N-[(3-chloro-2-fluorophenyl)methyl]aniline
CID 114487265
2-[[4-(3-fluorophenyl)anilino]methyl]phenol
CID 122182740
2-bromo-N-[(2,4-dichlorophenyl)methyl]-6-fluoroaniline
CID 107597860

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline?
The IUPAC name of N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline (CID 89467100) is N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline.
What is the SMILES notation for N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline?
The canonical SMILES for N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline is Fc1cccc(-c2ccc(Cl)c(CNc3c(F)ccc(I)c3F)c2)c1.
What is the InChIKey of N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline?
The InChIKey is WMMXOAGWYGQURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3IN/c20-15-5-4-12(11-2-1-3-14(21)9-11)8-13(15)10-25-19-16(22)6-7-17(24)18(19)23/h1-9,25H,10H2.
What are the key properties of N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline?
N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline has a molecular weight of 473.66 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(3-fluorophenyl)phenyl]methyl]-2,6-difluoro-3-iodoaniline is sourced from PubChem (CID 89467100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).