5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine

C18H19ClFN — CID 103039214

IUPAC5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESNC1(Cc2ccc(F)c(Cl)c2)CCCCc2ccccc21
InChIInChI=1S/C18H19ClFN/c19-16-11-13(8-9-17(16)20)12-18(21)10-4-3-6-14-5-1-2-7-15(14)18/h1-2,5,7-9,11H,3-4,6,10,12,21H2
InChIKeyMMSMKJSTLQJKHN-UHFFFAOYSA-N
MW303.81 g/mol
LogP4.60
Rot. Bonds2

About 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine

5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 103039214) has the molecular formula C18H19ClFN and a molecular weight of 303.81 g/mol. Its IUPAC name is 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID103039214
Molecular FormulaC18H19ClFN
Molecular Weight303.81 g/mol
Exact Mass303.12
IUPAC Name5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESNC1(Cc2ccc(F)c(Cl)c2)CCCCc2ccccc21
InChIInChI=1S/C18H19ClFN/c19-16-11-13(8-9-17(16)20)12-18(21)10-4-3-6-14-5-1-2-7-15(14)18/h1-2,5,7-9,11H,3-4,6,10,12,21H2
InChIKeyMMSMKJSTLQJKHN-UHFFFAOYSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(5-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 103047824
5-[(4-chloro-2-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 114853405
1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-amine
CID 60797953
5-[(2-chloro-3-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 115983446
5-[(4-bromo-2-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63407465
1-[(4-chloro-2-fluorophenyl)methyl]-2,3-dihydroinden-1-amine
CID 114853430
[1-[(4-chloro-3-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanamine
CID 107897274
(5-amino-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl)methanol
CID 61055624
1-[(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-naphthalen-1-amine
CID 62620308
5-[(4-bromothiophen-2-yl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63407551
[1-[(4-chloro-3-fluorophenyl)methyl]-3,4-dihydro-2H-naphthalen-1-yl]methanol
CID 107894915
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 103039274

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 103039214) is 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine is NC1(Cc2ccc(F)c(Cl)c2)CCCCc2ccccc21.
What is the InChIKey of 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is MMSMKJSTLQJKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClFN/c19-16-11-13(8-9-17(16)20)12-18(21)10-4-3-6-14-5-1-2-7-15(14)18/h1-2,5,7-9,11H,3-4,6,10,12,21H2.
What are the key properties of 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine?
5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 303.81 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-fluorophenyl)methyl]-6,7,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 103039214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).