N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline

C15H14F2INO — CID 43124494

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline
SMILESCC(Nc1cccc(I)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2INO/c1-10(19-13-4-2-3-12(18)9-13)11-5-7-14(8-6-11)20-15(16)17/h2-10,15,19H,1H3
InChIKeyXKQHUGPEHFAWKP-UHFFFAOYSA-N
MW389.18 g/mol
LogP5.07
Rot. Bonds5

About N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline (PubChem CID 43124494) has the molecular formula C15H14F2INO and a molecular weight of 389.18 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline
PubChem CID43124494
Molecular FormulaC15H14F2INO
Molecular Weight389.18 g/mol
Exact Mass389.01
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline
SMILESCC(Nc1cccc(I)c1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2INO/c1-10(19-13-4-2-3-12(18)9-13)11-5-7-14(8-6-11)20-15(16)17/h2-10,15,19H,1H3
InChIKeyXKQHUGPEHFAWKP-UHFFFAOYSA-N
XLogP5.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.18
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3,4-dimethylaniline
CID 43110389
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863
N-[[4-(difluoromethoxy)phenyl]methyl]-3-iodoaniline
CID 28977429
2-chloro-4-[1-[4-(difluoromethoxy)phenyl]ethylamino]phenol
CID 107678509
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43103644
3-[1-(4-propan-2-yloxyphenyl)ethylamino]phenol
CID 43207017
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-iodoaniline
CID 43124478
[3-[1-[3-(difluoromethoxy)phenyl]ethylamino]phenyl]methanol
CID 43714977
2-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-6-fluoroaniline
CID 107598304
3-iodo-N-(3-methoxybutan-2-yl)aniline
CID 115928309
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline (CID 43124494) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline is CC(Nc1cccc(I)c1)c1ccc(OC(F)F)cc1.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline?
The InChIKey is XKQHUGPEHFAWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2INO/c1-10(19-13-4-2-3-12(18)9-13)11-5-7-14(8-6-11)20-15(16)17/h2-10,15,19H,1H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline has a molecular weight of 389.18 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline is sourced from PubChem (CID 43124494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).