(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine

C13H15F6N — CID 171208837

IUPAC(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H15F6N/c1-7(2)5-11(20)9-6-8(12(14,15)16)3-4-10(9)13(17,18)19/h3-4,6-7,11H,5,20H2,1-2H3/t11-/m1/s1
InChIKeyABKIZKBYWYZQKA-LLVKDONJSA-N
MW299.26 g/mol
LogP4.77
Rot. Bonds3

About (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine

(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine (PubChem CID 171208837) has the molecular formula C13H15F6N and a molecular weight of 299.26 g/mol. Its IUPAC name is (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
PubChem CID171208837
Molecular FormulaC13H15F6N
Molecular Weight299.26 g/mol
Exact Mass299.11
IUPAC Name(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
SMILESCC(C)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C13H15F6N/c1-7(2)5-11(20)9-6-8(12(14,15)16)3-4-10(9)13(17,18)19/h3-4,6-7,11H,5,20H2,1-2H3/t11-/m1/s1
InChIKeyABKIZKBYWYZQKA-LLVKDONJSA-N
XLogP4.77
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1S)-1-[2,5-bis(trifluoromethyl)phenyl]propane-1,3-diamine
CID 171228404
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]butane-1,4-diamine;hydrochloride
CID 171208823
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 62690862
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
(1S,2R)-1-amino-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylpentan-2-ol
CID 171269411
(S)-[2,5-bis(trifluoromethyl)phenyl]-cyclopropylmethanamine;hydrochloride
CID 171228434
(2R)-2-[2,5-bis(trifluoromethyl)phenyl]propanamide
CID 87488611

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine (CID 171208837) is (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine is CC(C)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
The InChIKey is ABKIZKBYWYZQKA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15F6N/c1-7(2)5-11(20)9-6-8(12(14,15)16)3-4-10(9)13(17,18)19/h3-4,6-7,11H,5,20H2,1-2H3/t11-/m1/s1.
What are the key properties of (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine?
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine has a molecular weight of 299.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine is sourced from PubChem (CID 171208837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).