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

C16H16F3NO — CID 43100863

IUPACN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(OC(F)F)cc2)cc1F
InChIInChI=1S/C16H16F3NO/c1-10-3-6-13(9-15(10)17)20-11(2)12-4-7-14(8-5-12)21-16(18)19/h3-9,11,16,20H,1-2H3
InChIKeyWPKFOZCNVJFVHY-UHFFFAOYSA-N
MW295.30 g/mol
LogP4.91
Rot. Bonds5

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

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline (PubChem CID 43100863) has the molecular formula C16H16F3NO and a molecular weight of 295.30 g/mol. Its IUPAC name is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
PubChem CID43100863
Molecular FormulaC16H16F3NO
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC NameN-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
SMILESCc1ccc(NC(C)c2ccc(OC(F)F)cc2)cc1F
InChIInChI=1S/C16H16F3NO/c1-10-3-6-13(9-15(10)17)20-11(2)12-4-7-14(8-5-12)21-16(18)19/h3-9,11,16,20H,1-2H3
InChIKeyWPKFOZCNVJFVHY-UHFFFAOYSA-N
XLogP4.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3,4-dimethylaniline
CID 43110389
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103
4-(difluoromethoxy)-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43103644
2-chloro-4-[1-[4-(difluoromethoxy)phenyl]ethylamino]phenol
CID 107678509
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-iodoaniline
CID 43124494
4-chloro-3-fluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]aniline
CID 43721459
3-fluoro-4-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43093299
N-[1-(3,4-dichlorophenyl)ethyl]-3-fluoro-4-methylaniline
CID 43110873
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-3-fluoro-4-methylaniline
CID 43096117
4-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-fluorophenol
CID 64792600

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline?
The IUPAC name of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline (CID 43100863) is N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline is Cc1ccc(NC(C)c2ccc(OC(F)F)cc2)cc1F.
What is the InChIKey of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline?
The InChIKey is WPKFOZCNVJFVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO/c1-10-3-6-13(9-15(10)17)20-11(2)12-4-7-14(8-5-12)21-16(18)19/h3-9,11,16,20H,1-2H3.
What are the key properties of N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline?
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline has a molecular weight of 295.30 g/mol, XLogP of 4.91, 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-fluoro-4-methylaniline is sourced from PubChem (CID 43100863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).