4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine

C13H16F5NO — CID 43185229

IUPAC4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
SMILESCC(CCc1ccc(OC(F)F)cc1)NCC(F)(F)F
InChIInChI=1S/C13H16F5NO/c1-9(19-8-13(16,17)18)2-3-10-4-6-11(7-5-10)20-12(14)15/h4-7,9,12,19H,2-3,8H2,1H3
InChIKeyHBHPZMUKVMQVDW-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.76
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine

4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine (PubChem CID 43185229) has the molecular formula C13H16F5NO and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
PubChem CID43185229
Molecular FormulaC13H16F5NO
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine
SMILESCC(CCc1ccc(OC(F)F)cc1)NCC(F)(F)F
InChIInChI=1S/C13H16F5NO/c1-9(19-8-13(16,17)18)2-3-10-4-6-11(7-5-10)20-12(14)15/h4-7,9,12,19H,2-3,8H2,1H3
InChIKeyHBHPZMUKVMQVDW-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethoxy)butan-2-amine
CID 82711474
N-but-2-ynyl-4-[4-(difluoromethoxy)phenyl]butan-2-amine
CID 115896886
N'-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]propane-1,3-diamine
CID 60889875
2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]acetic acid
CID 43247467
4-[3-[[4-(difluoromethoxy)phenyl]methylamino]butyl]phenol
CID 119122210
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
(2R)-2-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]propan-1-ol
CID 114987010
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]-2-methylbut-3-yn-2-amine
CID 63999943
4-[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]butanoic acid
CID 60782859
N-[4-[4-(difluoromethoxy)phenyl]butan-2-yl]cyclopent-3-en-1-amine
CID 115728460
4-[4-(difluoromethoxy)phenyl]-N-(2-prop-2-ynylsulfanylethyl)butan-2-amine
CID 103902504
N-[[4-(difluoromethoxy)phenyl]methyl]pentan-2-amine
CID 43177714

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine (CID 43185229) is 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine is CC(CCc1ccc(OC(F)F)cc1)NCC(F)(F)F.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine?
The InChIKey is HBHPZMUKVMQVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO/c1-9(19-8-13(16,17)18)2-3-10-4-6-11(7-5-10)20-12(14)15/h4-7,9,12,19H,2-3,8H2,1H3.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine?
4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine has a molecular weight of 297.27 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-(2,2,2-trifluoroethyl)butan-2-amine is sourced from PubChem (CID 43185229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).